5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide

C11H19ClN2O3S — CID 81064720

IUPAC5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1cc(CCl)n(C)c1
InChIInChI=1S/C11H19ClN2O3S/c1-4-17-6-5-14(3)18(15,16)11-7-10(8-12)13(2)9-11/h7,9H,4-6,8H2,1-3H3
InChIKeyHCHJNXGZWVWNDU-UHFFFAOYSA-N
MW294.80 g/mol
LogP1.42
Rot. Bonds7

About 5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide

5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide (PubChem CID 81064720) has the molecular formula C11H19ClN2O3S and a molecular weight of 294.80 g/mol. Its IUPAC name is 5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide
PubChem CID81064720
Molecular FormulaC11H19ClN2O3S
Molecular Weight294.80 g/mol
Exact Mass294.08
IUPAC Name5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1cc(CCl)n(C)c1
InChIInChI=1S/C11H19ClN2O3S/c1-4-17-6-5-14(3)18(15,16)11-7-10(8-12)13(2)9-11/h7,9H,4-6,8H2,1-3H3
InChIKeyHCHJNXGZWVWNDU-UHFFFAOYSA-N
XLogP1.42
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.80
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxyethyl)-5-(hydroxymethyl)-N,1-dimethylpyrrole-3-sulfonamide
CID 81074914
5-(chloromethyl)-N-(2-ethoxyethyl)-N-methyl-1-propan-2-ylpyrrole-3-sulfonamide
CID 81064068
N-(2-ethoxyethyl)-N-methyl-5-(methylaminomethyl)-1-propan-2-ylpyrrole-3-sulfonamide
CID 81064021
5-(chloromethyl)-N-methyl-N-(2-methylsulfonylethyl)-1-propylpyrrole-3-sulfonamide
CID 79845483
5-bromo-N-(2-ethoxyethyl)-N-methylpyridine-3-sulfonamide
CID 81062093
5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide
CID 79318149
5-(aminomethyl)-N,1-dimethyl-N-(2-methylsulfonylethyl)pyrrole-3-sulfonamide
CID 79865256
5-(chloromethyl)-1-ethyl-N-methyl-N-(2-methylsulfanylethyl)pyrrole-3-sulfonamide
CID 112667073
5-[2-ethoxyethyl(methyl)carbamoyl]-1-methylpyrrole-3-sulfonyl chloride
CID 81074609
5-chloro-3-(chloromethyl)-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 81064050
4-amino-2,6-dichloro-N-(2-ethoxyethyl)-N-methylbenzenesulfonamide
CID 81052803
3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide
CID 81067596

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide?
The IUPAC name of 5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide (CID 81064720) is 5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide?
The canonical SMILES for 5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide is CCOCCN(C)S(=O)(=O)c1cc(CCl)n(C)c1.
What is the InChIKey of 5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide?
The InChIKey is HCHJNXGZWVWNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O3S/c1-4-17-6-5-14(3)18(15,16)11-7-10(8-12)13(2)9-11/h7,9H,4-6,8H2,1-3H3.
What are the key properties of 5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide?
5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide has a molecular weight of 294.80 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-(2-ethoxyethyl)-N,1-dimethylpyrrole-3-sulfonamide is sourced from PubChem (CID 81064720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).